CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103773_s0_p0 (3881)

Formula C₂₈H₃₁N₅O

MW 453.59

InChIKey LZCABFWJTATQSD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.99878

PSA 72.26

MR 140.665

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.851

PM7_Total_Energy_ev -5081.90894

PM7_Electronic_Energy_ev -47420.22319

PM7_Dipole_Debye 4.79882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev -0.587

PM7_COSMO_Area_square_ang 493.57

PM7_COSMO_Volue_cubic_ang 579.89

PM7_Electron_Affinity_ev 0.587

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 8.731

PM7_Global_Hardness_ev 4.3655

PM7_Global_Softness_ev 0.2290688351849731

PM7_Chemical_Potential_ev -4.9525

PM7_Electronigativity_ev 4.9525

PM7_Back_Donation_Energy_ev -1.091375

PM7_Electrophilicity_ev 2.8092150097354254

OPENEYE_Name (2~{S})-2-[4-[2-(benzhydrylamino)acetyl]piperazin-1-yl]-2-(2-ethyl-3-pyridyl)acetonitrile

SMILES C(#N)C(c1cccnc1CC)N2CCN(CC2)C(=O)CNC(c3ccccc3)c4ccccc4

Canonical_SMILES CCc1ncccc1[C@H](N1CCN(CC1)C(=O)CNC(c1ccccc1)c1ccccc1)C#N

InChI 1/C28H31N5O/c1-2-25-24(14-9-15-30-25)26(20-29)32-16-18-33(19-17-32)27(34)21-31-28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-15,26,28,31H,2,16-19,21H2,1H3

InChI_3D 1S/C28H31N5O/c1-2-25-24(14-9-15-30-25)26(20-29)32-16-18-33(19-17-32)27(34)21-31-28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-15,26,28,31H,2,16-19,21H2,1H3/t26-/m1/s1

AuxInfo 1/0/N:24,25,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,1,26,15,16,17,18,27,19,28,29,30,33,32,31,34/E:(3,4)(5,6,7,8)(10,11,12,13)(16,17)(18,19)(22,23)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;;s18s24;s19;s1s17;s15s16;t1;d14s18;s19s20s21;s22s23s27;s26s28;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s33;/rC:1.2315,-.8691,0;9.3191,-6.4001,0;4.1803,-7.769,0;8.4538,-6.9013,0;9.3234,-5.4,0;3.679,-6.9037,0;5.1803,-7.7734,0;-.8675,.4975,0;7.584,-6.3975,0;8.4536,-4.8962,0;4.1829,-6.0339,0;5.6842,-6.9036,0;;-.8675,1.5027,0;7.5795,-5.3923,0;5.188,-6.0294,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.6025,2.4976,0;1.735,2.0001,0;5.2014,-3.0139,0;1.7328,-.0038,0;6.0652,-4.5151,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.1999,-4.0139,0;6.0696,-1.5151,0;9.7517,-6.6507,0;3.9297,-8.2017,0;8.4538,-7.4013,0;9.7572,-5.1513,0;3.179,-6.9037,0;5.4291,-8.2071,0;-1.3001,.2469,0;7.1513,-6.6481,0;8.4558,-4.3962,0;3.9322,-5.6013,0;6.1842,-6.9058,0;0,-.5,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.4863,2.4339,0;1.9837,1.5664,0;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;6.3158,-4.0825,0;4.7665,-4.2633,0;

Duplicates CHEMBL103773_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103773_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103773_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103773_s0_p0.sdf

Formula	C₂₈H₃₁N₅O
MW	453.59
InChIKey	LZCABFWJTATQSD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.99878
PSA	72.26
MR	140.665
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.851
PM7_Total_Energy_ev	-5081.90894
PM7_Electronic_Energy_ev	-47420.22319
PM7_Dipole_Debye	4.79882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	-0.587
PM7_COSMO_Area_square_ang	493.57
PM7_COSMO_Volue_cubic_ang	579.89
PM7_Electron_Affinity_ev	0.587
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	8.731
PM7_Global_Hardness_ev	4.3655
PM7_Global_Softness_ev	0.2290688351849731
PM7_Chemical_Potential_ev	-4.9525
PM7_Electronigativity_ev	4.9525
PM7_Back_Donation_Energy_ev	-1.091375
PM7_Electrophilicity_ev	2.8092150097354254
OPENEYE_Name	(2~{S})-2-[4-[2-(benzhydrylamino)acetyl]piperazin-1-yl]-2-(2-ethyl-3-pyridyl)acetonitrile
SMILES	C(#N)C(c1cccnc1CC)N2CCN(CC2)C(=O)CNC(c3ccccc3)c4ccccc4
Canonical_SMILES	CCc1ncccc1[C@H](N1CCN(CC1)C(=O)CNC(c1ccccc1)c1ccccc1)C#N
InChI	1/C28H31N5O/c1-2-25-24(14-9-15-30-25)26(20-29)32-16-18-33(19-17-32)27(34)21-31-28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-15,26,28,31H,2,16-19,21H2,1H3
InChI_3D	1S/C28H31N5O/c1-2-25-24(14-9-15-30-25)26(20-29)32-16-18-33(19-17-32)27(34)21-31-28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-15,26,28,31H,2,16-19,21H2,1H3/t26-/m1/s1
AuxInfo	1/0/N:24,25,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,1,26,15,16,17,18,27,19,28,29,30,33,32,31,34/E:(3,4)(5,6,7,8)(10,11,12,13)(16,17)(18,19)(22,23)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;;s18s24;s19;s1s17;s15s16;t1;d14s18;s19s20s21;s22s23s27;s26s28;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s33;/rC:1.2315,-.8691,0;9.3191,-6.4001,0;4.1803,-7.769,0;8.4538,-6.9013,0;9.3234,-5.4,0;3.679,-6.9037,0;5.1803,-7.7734,0;-.8675,.4975,0;7.584,-6.3975,0;8.4536,-4.8962,0;4.1829,-6.0339,0;5.6842,-6.9036,0;;-.8675,1.5027,0;7.5795,-5.3923,0;5.188,-6.0294,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.6025,2.4976,0;1.735,2.0001,0;5.2014,-3.0139,0;1.7328,-.0038,0;6.0652,-4.5151,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.1999,-4.0139,0;6.0696,-1.5151,0;9.7517,-6.6507,0;3.9297,-8.2017,0;8.4538,-7.4013,0;9.7572,-5.1513,0;3.179,-6.9037,0;5.4291,-8.2071,0;-1.3001,.2469,0;7.1513,-6.6481,0;8.4558,-4.3962,0;3.9322,-5.6013,0;6.1842,-6.9058,0;0,-.5,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.4863,2.4339,0;1.9837,1.5664,0;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;6.3158,-4.0825,0;4.7665,-4.2633,0;
Duplicates	CHEMBL103773_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103773_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103773_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103773_s0_p0.sdf